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Showing metabocard for 1,1-Difluoroethane (HMDB0244022)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:13:25 UTC
Update Date2021-09-26 22:51:28 UTC
HMDB IDHMDB0244022
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1-Difluoroethane
Description1,1-Difluoroethane, also known as ethylidene difluoride, belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom. Based on a literature review a significant number of articles have been published on 1,1-Difluoroethane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1-difluoroethane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1-Difluoroethane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244022 (1,1-Difluoroethane)


  Mrv1572004191601082D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
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3D MOL for HMDB0244022 (1,1-Difluoroethane)

HMDB0244022
     RDKit          3D
1,1-Difluoroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7881    0.0421    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -0.0750    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    1.0531   -0.5340 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -1.2061   -0.6103 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.3063   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -0.5796    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    1.1357    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.0638    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
M  END
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3D SDF for HMDB0244022 (1,1-Difluoroethane)


  Mrv1572004191601082D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244022

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3

> <INCHI_KEY>
NPNPZTNLOVBDOC-UHFFFAOYSA-N

> <FORMULA>
C2H4F2

> <MOLECULAR_WEIGHT>
66.051

> <EXACT_MASS>
66.028106455

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
4.653366986732731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-difluoroethane

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.6516164433333331

> <ALOGPS_LOGS>
0.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
11.4436

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-difluoroethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0244022 (1,1-Difluoroethane)

HMDB0244022
     RDKit          3D
1,1-Difluoroethane
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7881    0.0421    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201   -0.0750    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    1.0531   -0.5340 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -1.2061   -0.6103 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -0.3063   -0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -0.5796    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    1.1357    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -0.0638    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
M  END
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PDB for HMDB0244022 (1,1-Difluoroethane)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  F   UNK     0       2.310  -1.334   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0244022 (1,1-Difluoroethane)

COMPND    HMDB0244022
HETATM    1  C1  UNL     1       0.788   0.042   0.023  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.720  -0.075   0.088  1.00  0.00           C  
HETATM    3  F1  UNL     1      -1.255   1.053  -0.534  1.00  0.00           F  
HETATM    4  F2  UNL     1      -1.118  -1.206  -0.610  1.00  0.00           F  
HETATM    5  H1  UNL     1       1.091  -0.306  -0.990  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.310  -0.580   0.754  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.010   1.136   0.143  1.00  0.00           H  
HETATM    8  H4  UNL     1      -1.106  -0.064   1.127  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    8
END
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SMILES for HMDB0244022 (1,1-Difluoroethane)

CC(F)F
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INCHI for HMDB0244022 (1,1-Difluoroethane)

InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethylidene difluorideHMDB
11-Difluoro-ethaneHMDB
Chemical FormulaC2H4F2
Average Molecular Weight66.051
Monoisotopic Molecular Weight66.028106455
IUPAC Name1,1-difluoroethane
Traditional Name1,1-difluoroethane
CAS Registry NumberNot Available
SMILES
CC(F)F
InChI Identifier
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3
InChI KeyNPNPZTNLOVBDOC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganofluorides
Sub ClassNot Available
Direct ParentOrganofluorides
Alternative Parents
Substituents
  • Hydrofluorocarbon
  • Hydrocarbon derivative
  • Organofluoride
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.79ALOGPS
logP0.65ChemAxon
logS0ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.44 m³·mol⁻¹ChemAxon
Polarizability4.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+119.44230932474
DeepCCS[M-H]-117.54630932474
DeepCCS[M-2H]-152.89130932474
DeepCCS[M+Na]+127.02830932474
AllCCS[M+H]+97.632859911
AllCCS[M+H-H2O]+93.132859911
AllCCS[M+NH4]+101.832859911
AllCCS[M+Na]+103.032859911
AllCCS[M-H]-140.732859911
AllCCS[M+Na-2H]-147.532859911
AllCCS[M+HCOO]-154.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202212.6153 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1376.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid544.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid222.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid410.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid461.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid540.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)417.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid930.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid351.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1037.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid381.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid378.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate665.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA473.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water182.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-DifluoroethaneCC(F)F384.6Standard polar33892256
1,1-DifluoroethaneCC(F)F276.8Standard non polar33892256
1,1-DifluoroethaneCC(F)F265.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Difluoroethane GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-9000000000-a3829b465417533755ad2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Difluoroethane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 10V, Positive-QTOFsplash10-014i-9000000000-09f391e261f5df6ba7412016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 20V, Positive-QTOFsplash10-014i-9000000000-440a895b1c480423a8c62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 40V, Positive-QTOFsplash10-00kb-9000000000-78cfe91e705b2b75ba362016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 10V, Negative-QTOFsplash10-014i-9000000000-9a202649ab2531149a902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 20V, Negative-QTOFsplash10-014i-9000000000-d9eb788f59e5877c05992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 40V, Negative-QTOFsplash10-014j-9000000000-fa5a23debe33bc4ee0a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 10V, Positive-QTOFsplash10-014i-9000000000-ce229b94a31eb7c59cf92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 20V, Positive-QTOFsplash10-0002-9000000000-955897861dadcede75182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 40V, Positive-QTOFsplash10-0002-9000000000-955897861dadcede75182021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 10V, Negative-QTOFsplash10-0002-9000000000-f4d17cbadbc9cafc30522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 20V, Negative-QTOFsplash10-014i-9000000000-154e96a680fc576eee1c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Difluoroethane 40V, Negative-QTOFsplash10-014i-9000000000-46a39636ee73107a59202021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID6128
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,1-Difluoroethane
METLIN IDNot Available
PubChem Compound6368
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]